methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate

C13H11Cl2N3O2S — CID 58220687

IUPACmethyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)s2)nc(NC2CC2)c1Cl
InChIInChI=1S/C13H11Cl2N3O2S/c1-20-13(19)10-9(15)12(16-6-2-3-6)18-11(17-10)7-4-5-8(14)21-7/h4-6H,2-3H2,1H3,(H,16,17,18)
InChIKeyKMWCGOMLNUSLOX-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.87
Rot. Bonds4

About methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate

methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate (PubChem CID 58220687) has the molecular formula C13H11Cl2N3O2S and a molecular weight of 344.22 g/mol. Its IUPAC name is methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate
PubChem CID58220687
Molecular FormulaC13H11Cl2N3O2S
Molecular Weight344.22 g/mol
Exact Mass342.99
IUPAC Namemethyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)s2)nc(NC2CC2)c1Cl
InChIInChI=1S/C13H11Cl2N3O2S/c1-20-13(19)10-9(15)12(16-6-2-3-6)18-11(17-10)7-4-5-8(14)21-7/h4-6H,2-3H2,1H3,(H,16,17,18)
InChIKeyKMWCGOMLNUSLOX-UHFFFAOYSA-N
XLogP3.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate (CID 58220687) is methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)s2)nc(NC2CC2)c1Cl.
What is the InChIKey of methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate?
The InChIKey is KMWCGOMLNUSLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2S/c1-20-13(19)10-9(15)12(16-6-2-3-6)18-11(17-10)7-4-5-8(14)21-7/h4-6H,2-3H2,1H3,(H,16,17,18).
What are the key properties of methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate?
methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 58220687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).